Molecule ID: mol8471
SMILES: Cc1cc(N)ccc1C(=O)O
InChI: InChI=1S/C8H9NO2/c1-5-4-6(9)2-3-7(5)8(10)11/h2-4H,9H2,1H3,(H,10,11)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.50 | IUPAC digitized pKa | 1 » 0 |
| 2.70 | AttenGpKa training set | 1 » 0 |
| 4.81 | IUPAC digitized pKa | 0 » -1 |
| 4.83 | OCHEM | 0 » -1 |
| 4.83 | Baltruschat ChEMBL | 0 » -1 |
| 5.01 | AttenGpKa training set | 0 » -1 |